GENERAL INFO

Title: metosulam_CONF101_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431160
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13Cl2N5O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2434.87476309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6390 4.1035 -3.5213 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3826 -164.4945 -176.7832 -4.5299 -10.6334 6.1485

JOB |

Energies

Energy Value Units
SCF Done: -2434.87476309 Eh
Zero-point correction 0.274166 Eh
Thermal correction to Energy 0.298682 Eh
Thermal correction to Enthalpy 0.299626 Eh
Thermal correction to Gibbs Free Energy 0.216699 Eh
Sum of electronic and zero-point Energies -2434.600597 Eh
Sum of electronic and thermal Energies -2434.576081 Eh
Sum of electronic and thermal Enthalpies -2434.575137 Eh
Sum of electronic and thermal Free Energies -2434.658064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6390 4.1035 -3.5213 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3826 -164.4945 -176.7832 -4.5299 -10.6334 6.1485

JOB |

Energies

Energy Value Units
SCF Done: -2434.87476309 Eh

Energy Value Units
HF -2434.8747631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6390 4.1035 -3.5213 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3826 -164.4945 -176.7832 -4.5299 -10.6334 6.1485

JOB |

Energies

Energy Value Units
SCF Done: -2434.87476309 Eh

Energy Value Units
HF -2434.8747631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6390 4.1035 -3.5213 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3826 -164.4945 -176.7832 -4.5299 -10.6334 6.1485

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2435.02149396 Eh

Energy Value Units
HF -2435.021494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5183 4.0039 -3.3580 6.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9296 -163.6713 -175.4742 -4.5981 -10.1511 6.1264

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